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J/MNRAS/478/270     ExoMol line lists. Spectra of SH and NS  (Yurchenko+, 2018)

ExoMol molecular line lists. XXV: Spectra of SH and NS. Yurchenko S.N., Bond W., Gorman M.N., Lodi L., McKemmish L.K., Nunn W., Shah R., Tennyson J. <Mon. Not. R. Astron. Soc. 478, 270 (2018)> =2018MNRAS.478..270Y (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics Keywords: molecular data - opacity, astronomical data bases: miscellaneous - planets and satellites: atmospheres - stars: low-mass Abstract: Line lists for sulphur containing molecules SH (the mercapto radical) and NS are computed as part of the ExoMol project. These line lists consider transitions within the ground electronic state for isotopologues of SH and NS. Ab initio potential energy (PEC), and spin-orbit coupling (SOC) curves are computed and then improved by fitting to experimentally observed transitions. Fully ab initio dipole moment curves (DMCs) computed at the high level of theory are used to produce the final line list. For SH, our fit gives a root-mean-square (rms) error of 0.03cm-1 between the observed (vmax=4, Jmax=34.5) and calculated transitions wavenumbers; this is extrapolated such that all possible X bound states are considered. For 32SH the resulting line list contains about 81,000 transitions and 2300 rovibronic states, considering levels up to vmax=14 and Jmax=60.5. For NS the refinement using a combination of experimentally-determined frequencies and derived energy levels rms errors of 0.002cm-1 and 0.03cm-1, respectively. Each NS calculated line lists includes around 3.2 million transitions and 31000 rovibronic states with a vibrational range up to v=53 and rotational range to J=235.5 which covers up to 39000cm-1. Both line lists should be complete for temperatures up to 5000K. Example spectra simulated using this line list are shown and comparisons made to the existing data in the CDMS database. Description: The data for each isotopologue are in two parts. The first, s_* contain lists of rovibronic states. Each state is labelled with the total angular momentum, state degeneracy, life time, Zeeman Lande-g factor, total (±) and e/f parities, vibrational quantum number, projection of the electronic, spin and total angular momenta. Each state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The transition files t_* contain four columns: the reference number in the energy file of the upper state; that of the lower state; the Einstein A coefficient of the transition; the transition wavenumber. The p_* files contain partition functions on a grid of 1K. ExoMol uses the HITRAN convention, where the nuclear statistical weights are included in the partition function as the corresponding functors. File Summary:
FileName Lrecl Records Explanations
ReadMe 80 . This file t_14n32s.dat 56 2755796 Transition file for NS: 14N-32S isotopologue t_14n33s.dat 56 2795487 Transition file for NS: 14N-33S isotopologue t_14n34s.dat 56 2831482 Transition file for NS: 14N-34S isotopologue t_14n36s.dat 56 2901113 Transition file for NS: 14N-36S isotopologue t_15n32s.dat 56 2957016 Transition file for NS: 15N-32S isotopologue t_32s2h.dat 56 221409 Transition file for SH: 32S-D isotopologue t_33s1h.dat 56 81423 Transition file for SH: 33S-H isotopologue t_34s1h.dat 56 81393 Transition file for SH: 34S-H isotopologue t_36s1h.dat 56 81813 Transition file for SH: 36S-H isotopologue s_14n32s.dat 101 31502 States file for NS: 14N-32S isotopologue s_14n33s.dat 101 31802 States file for NS: 14N-33S isotopologue s_14n34s.dat 101 32089 States file for NS: 14N-34S isotopologue s_14n36s.dat 101 32620 States file for NS: 14N-36S isotopologue s_15n32s.dat 101 33051 States file for NS: 15N-32S isotopologue s_32s2h.dat 101 4532 States file for SH: 32S-D isotopologue s_33s1h.dat 101 2326 States file for SH: 33S-H isotopologue s_34s1h.dat 101 2328 States file for SH: 34S-H isotopologue s_36s1h.dat 101 2334 States file for SH: 36S-H isotopologue p_14n32s.dat 25 5000 Partition function for NS: 14N-32S isotopologue p_14n33s.dat 25 5000 Partition function for NS: 14N-33S isotopologue p_14n34s.dat 25 5000 Partition function for NS: 14N-34S isotopologue p_14n36s.dat 25 5000 Partition function for NS: 14N-36S isotopologue p_15n32s.dat 25 5000 Partition function for NS: 15N-32S isotopologue p_32s2h.dat 25 5000 Partition function for SH: 32S-D isotopologue p_33s1h.dat 25 5000 Partition function for SH: 33S-H isotopologue p_34s1h.dat 25 5000 Partition function for SH: 34S-H isotopologue p_36s1h.dat 25 5000 Partition function for SH: 36S-H isotopologue
See also: J/MNRAS/425/34 : ExoMol line lists. BeH, MgH and CaH (Yadin+, 2012) J/MNRAS/434/1469 : ExoMol line lists. SiO (Barton+, 2013) J/MNRAS/437/1828 : ExoMol line lists. HCN and HNC (Barber+, 2014) J/MNRAS/440/1649 : ExoMol line lists. CH4 (Yurchenko+, 2014) J/MNRAS/442/1821 : ExoMol line lists. KCl (Barton+, 2014) J/MNRAS/445/1383 : ExoMol line lists. Phosphorus nitride (PN) (Yorke+, 2014) J/MNRAS/446/2337 : ExoMol line lists. Phosphine (PH3) (Sousa-Silva+, 2015) J/MNRAS/448/1704 : ExoMol line lists. Formaldehyde H2CO (Al-Refaie+, 2015) J/MNRAS/449/3613 : ExoMol line lists. AlO (Patrascu+, 2015) J/MNRAS/451/634 : ExoMol line lists. NaH and NaD (Rivlin+, 2015) J/MNRAS/452/1702 : ExoMol line lists. HNO3 (Pavlyuchko+, 2015) J/MNRAS/454/1931 : ExoMol line lists. CS isotopologues (Paulose+, 2015) J/MNRAS/456/4524 : ExoMol line lists. CaO (Yurchenko+, 2016) J/MNRAS/459/3890 : ExoMol line lists. SO2 (Underwood+, 2016) J/MNRAS/460/4063 : ExoMol line lists. H2S AYT2 (Yurchenko+, 2016) J/MNRAS/461/1012 : ExoMol line lists. H216O2 (Al-Refaie+, 2016) J/MNRAS/462/4300 : ExoMol line lists. SO3 (Underwood+, 2016) J/MNRAS/463/771 : ExoMol. VO high-temperature spectrum (McKemmish+, 2016) J/MNRAS/466/1363 : ExoMol line lists. H218O and H217O (Polyansky+ 2017) J/MNRAS/468/1717 : ExoMol line lists. H3+ (Mizus+, 2017) J/MNRAS/470/882 : ExoMol line lists. Nitric Oxide (NO) (Wong+, 2017) J/MNRAS/472/3648 : ExoMol line lists. PO and PS spectra (Prajapat+, 2017) Byte-by-byte Description of file: t_*.dat
Bytes Format Units Label Explanations
1- 12 I12 --- N0 Upper state ID 13- 24 I12 --- N1 Lower state ID 27- 36 E10.4 s-1 A Einstein A-coefficient of the transition 38- 56 F19.6 cm-1 nu Transition wavenumber
Byte-by-byte Description of file: s_*.dat
Bytes Format Units Label Explanations
1- 12 I12 --- N State ID, non-negative integer index 14- 25 F12.6 cm-1 E State energy term value in cm-1 27- 32 I6 --- g Total state degeneracy 34- 40 F7.1 --- J J-quantum number J is the total angular momentum excluding nuclear spin 44- 53 E10.4 s tau ? Life time 54 A1 --- n_tau [i] i for infinity 55- 63 F9.6 --- Landeg Lande g-factor 65 A1 --- par [±] Total parity 67 A1 --- e/f e/f-rotationless-parity parity 69- 76 A8 --- State The label of the electronic state 80- 82 I3 --- v Vibrational quantum number 84- 85 I2 --- Lambda Projection of the electronic angular momentum 89- 93 F5.1 --- Sigma Projection of the electronic spin 97-101 F5.1 --- Omega projection of the total angular momentum
Byte-by-byte Description of file: p_*.dat
Bytes Format Units Label Explanations
1- 9 F9.1 K T Temperature in Kelvin 11- 25 F15.4 --- Q Partition function
Acknowledgements: S.N. Yurchenko, s.yurchenko(at)ucl.ac.uk J. Tennyson, j.tennyson(at)ucl.ac.uk
(End) Patricia Vannier [CDS] 18-Apr-2018
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